{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 771958
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(ncc(c1)CN(Cc1c(nc[nH]1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1[nH]cnc1C)C
• InChI: InChI=1S/C17H21N5O/c1-13-17(19-12-18-13)11-21(2)9-14-8-20-22(10-14)15-5-4-6-16(7-15)23-3/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
• InChIKey: WMZVCDFAQSIFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.032954834
• LogD (pH = 7.4): 1.3407626
• Log P: 1.5001642
• 摩尔折射率: 91.462 cm^3
• 极化性: 35.146126 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.25
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6